Receptor
PDB id Resolution Class Description Source Keywords
1MBB 2.3 Å EC: 1.1.1.158 OXIDOREDUCTASE ESCHERICHIA COLI FLAVOENZYME OXIDOREDUCTASE
Ref.: (E)-ENOLBUTYRYL-UDP-N-ACETYLGLUCOSAMINE AS A MECHANISTIC PROBE OF UDP-N-ACETYLENOLPYRUVYLGLUCOSAMINE REDUCTASE (MURB). BIOCHEMISTRY V. 35 1342 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EEB A:402;
Valid;
none;
submit data
693.443 C21 H33 N3 O19 P2 CCC(C...
FAD A:401;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2MBR 1.8 Å EC: 1.1.1.158 MURB WILD TYPE, COMPLEX WITH ENOLPYRUVYL-UDP-N- ACETYLGLUCOSAMINE ESCHERICHIA COLI PEPTIDOGLYCAN SYNTHESIS CELL WALL CELL DIVISION OXIDOREDUCTASE NADP FLAVOPROTEIN FAD
Ref.: X-RAY CRYSTAL STRUCTURES OF THE S229A MUTANT AND WILD-TYPE MURB IN THE PRESENCE OF THE SUBSTRATE ENOLPYRUVYL-UDP-N-ACETYLGLUCOSAMINE AT 1.8-A RESOLUTION. BIOCHEMISTRY V. 36 806 1997
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1MBB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1UXY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2MBR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1MBB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1UXY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2MBR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1MBB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1UXY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2MBR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4JB1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 4JAY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EEB; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 EEB 1 1
2 EPZ 0.873786 0.985714
3 UMA 0.803571 0.985714
4 EPU 0.747748 0.944444
5 UD2 0.742857 0.971429
6 UD1 0.742857 0.971429
7 MJZ 0.706422 0.930556
8 UAG 0.703125 0.932432
9 HP7 0.697248 0.957143
10 UD7 0.666667 0.971429
11 U20 0.664 0.897436
12 U21 0.664 0.897436
13 UD4 0.654867 0.957747
14 F5G 0.654867 0.971429
15 F5P 0.654867 0.957747
16 UML 0.654676 0.873418
17 GUD 0.644231 0.957143
18 UPG 0.644231 0.957143
19 UFM 0.644231 0.957143
20 GDU 0.644231 0.957143
21 UDZ 0.632479 0.87013
22 UGB 0.614679 0.942857
23 UGA 0.614679 0.942857
24 U22 0.612403 0.875
25 UPF 0.611111 0.905405
26 U2F 0.611111 0.905405
27 UFG 0.59633 0.905405
28 UDM 0.587719 0.930556
29 12V 0.584746 0.917808
30 HWU 0.584746 0.917808
31 UDX 0.581818 0.929577
32 UAD 0.581818 0.929577
33 USQ 0.571429 0.814815
34 UDP 0.554455 0.901408
35 UTP 0.553398 0.901408
36 UD0 0.553191 0.860759
37 G3N 0.552632 0.90411
38 URM 0.540541 0.916667
39 660 0.540541 0.916667
40 3UC 0.534483 0.905405
41 4RA 0.528169 0.871795
42 UPU 0.527778 0.928571
43 IUG 0.524194 0.804878
44 UNP 0.523364 0.876712
45 UDH 0.504425 0.833333
46 UAG API 0.5 0.871795
47 U5P 0.49505 0.887324
48 U 0.49505 0.887324
49 UPP 0.491228 0.902778
50 2KH 0.477064 0.876712
51 C5G 0.470588 0.905405
52 2QR 0.468531 0.839506
53 44P 0.466667 0.864865
54 Y6W 0.457627 0.88
55 UMA FGA LYS DAL DAL 0.45509 0.839506
56 UDP UDP 0.453704 0.873239
57 2GW 0.452381 0.917808
58 UP5 0.44697 0.822785
59 4TC 0.42963 0.802469
60 1GW 0.428571 0.881579
61 CSQ 0.425197 0.844156
62 CSV 0.425197 0.844156
63 URI 0.424242 0.828571
64 U U 0.418033 0.888889
65 PMP UD1 0.414474 0.85
66 CJB 0.411765 0.814286
67 491 0.411215 0.71831
68 CXY 0.408 0.88
69 U3P 0.401869 0.873239
70 UA3 0.401869 0.873239
71 G U 0.4 0.761905
Ligand no: 2; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2MBR; Ligand: EPU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2mbr.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2MBR; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2mbr.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
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